Design and computer modeling of the supracrystals

The possibility of solid state crystalline structures, which we called supracrystals, is shown. Unlike ordinary crystals, there are no separate atoms or ions in the nodes of crystalline lattice. They are replaced by symmetric atomic associates. Symmetry classes of 2D- and 3D-supracrystals are determ...

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Veröffentlicht in:Journal of physics. Conference series 2012-02, Vol.345 (1), p.12025
1. Verfasser: Karenin, A A
Format: Artikel
Sprache:eng
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Zusammenfassung:The possibility of solid state crystalline structures, which we called supracrystals, is shown. Unlike ordinary crystals, there are no separate atoms or ions in the nodes of crystalline lattice. They are replaced by symmetric atomic associates. Symmetry classes of 2D- and 3D-supracrystals are determined. The bond length, energy per one atom, bond energy, and gap energy of 2D- and 3D-supracrystals consist of C, Si, B, N,S are calculated by the program ABINIT-5.8.4 in Hartree–Fock approximation. Unusual properties of supracrystals are of interest for their production and practical use. Energy stability and electrical properties of the nanotubes produced from 2D-sypracrystals suggested by the authors before are researched by computers modeling technic. Supracrystaline nanotubes from the atoms of carbon, silicon, boron and nitrogen, suphfur are considered. It is shown that the electrical properties of supracrystals nanotubes may be controlled in large range (from metallic to dielectric) changing their chemical composition, structure, diameter and chirality.
ISSN:1742-6588
1742-6596
DOI:10.1088/1742-6596/345/1/012025